(4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H29ClN6O8S2 — CID 11125169

About (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11125169) has the molecular formula C26H29ClN6O8S2 and a molecular weight of 653.14 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11125169
• Molecular Formula: C26H29ClN6O8S2
• Molecular Weight: 653.14 g/mol
• Exact Mass: 652.12
• IUPAC Name: (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CCl)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C26H29ClN6O8S2/c1-26(2,3)41-25(37)30-24-29-19(32-43-24)16(31-39-5)20(34)28-17-21(35)33-18(14(10-27)12-42-22(17)33)23(36)40-11-13-6-8-15(38-4)9-7-13/h6-9,17,22H,10-12H2,1-5H3,(H,28,34)(H,29,30,32,37)/b31-16-
• InChIKey: JLSBAKLNDJZCLF-ACXHZZMFSA-N
• XLogP: 2.88
• TPSA: 170.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.14
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11125169) is (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CCl)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JLSBAKLNDJZCLF-ACXHZZMFSA-N. The full InChI is InChI=1S/C26H29ClN6O8S2/c1-26(2,3)41-25(37)30-24-29-19(32-43-24)16(31-39-5)20(34)28-17-21(35)33-18(14(10-27)12-42-22(17)33)23(36)40-11-13-6-8-15(38-4)9-7-13/h6-9,17,22H,10-12H2,1-5H3,(H,28,34)(H,29,30,32,37)/b31-16-.

What are the key properties of (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 653.14 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11125169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).